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Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters.

Jordan N. EhrmanVictoria T. LimCaitlin C. BannanNam ThiDaisy Y. KyuDavid L. Mobley
Published in: J. Comput. Aided Mol. Des. (2021)
Keyphrases
  • small size
  • real time
  • information retrieval
  • artificial intelligence
  • website
  • data structure
  • parameter estimation